                      :-) GROMACS - gmx mdrun, 2022.5 (-:

Copyright 1991-2022 The GROMACS Authors.
GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.

                         Current GROMACS contributors:
       Mark Abraham           Andrey Alekseenko           Cathrine Bergh      
      Christian Blau            Eliane Briand               Kevin Boyd        
     Oliver Fleetwood         Stefan Fleischmann           Vytas Gapsys       
       Gaurav Garg           Gilles Gouaillardet            Alan Gray         
      Victor Holanda           M. Eric Irrgang              Joe Jordan        
    Christoph Junghans        Prashanth Kanduri           Sebastian Kehl      
     Sebastian Keller          Carsten Kutzner           Magnus Lundborg      
       Pascal Merz              Dmitry Morozov             Szilard Pall       
      Roland Schulz             Michael Shirts         David van der Spoel    
     Alessandra Villa      Sebastian Wingbermuehle        Artem Zhmurov       

                         Previous GROMACS contributors:
        Emile Apol             Rossen Apostolov           James Barnett       
  Herman J.C. Berendsen          Par Bjelkmar           Viacheslav Bolnykh    
    Aldert van Buuren          Carlo Camilloni           Rudi van Drunen      
      Anton Feenstra           Gerrit Groenhof            Bert de Groot       
      Anca Hamuraru           Vincent Hindriksen         Aleksei Iupinov      
   Dimitrios Karkoulis           Peter Kasson               Jiri Kraus        
       Per Larsson             Justin A. Lemkul           Viveca Lindahl      
      Erik Marklund           Pieter Meulenhoff           Vedran Miletic      
      Teemu Murtola              Sander Pronk            Alexey Shvetsov      
      Alfons Sijbers            Peter Tieleman             Jon Vincent        
     Teemu Virolainen         Christian Wennberg           Maarten Wolf       

                  Coordinated by the GROMACS project leaders:
                    Paul Bauer, Berk Hess, and Erik Lindahl

GROMACS:      gmx mdrun, version 2022.5
Executable:   /usr/local/gromacs/bin/gmx
Data prefix:  /usr/local/gromacs
Working dir:  /media/romi/Zeus - 1 TB/incomplete-simulation-dataverse/2j88/311k
Process ID:   852522
Command line:
  gmx mdrun -deffnm md_1_20 -cpi md_0_10.cpt -noappend -v

GROMACS version:    2022.5
Precision:          mixed
Memory model:       64 bit
MPI library:        thread_mpi
OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 128)
GPU support:        CUDA
SIMD instructions:  AVX2_256
CPU FFT library:    fftw-3.3.8-sse2-avx-avx2-avx2_128
GPU FFT library:    cuFFT
RDTSCP usage:       enabled
TNG support:        enabled
Hwloc support:      disabled
Tracing support:    disabled
C compiler:         /usr/bin/cc GNU 9.4.0
C compiler flags:   -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG
C++ compiler:       /usr/bin/c++ GNU 9.4.0
C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops SHELL:-fopenmp -O3 -DNDEBUG
CUDA compiler:      /usr/local/cuda/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2024 NVIDIA Corporation;Built on Thu_Jun__6_02:18:23_PDT_2024;Cuda compilation tools, release 12.5, V12.5.82;Build cuda_12.5.r12.5/compiler.34385749_0
CUDA compiler flags:-std=c++17;--generate-code=arch=compute_50,code=sm_50;--generate-code=arch=compute_52,code=sm_52;--generate-code=arch=compute_60,code=sm_60;--generate-code=arch=compute_61,code=sm_61;--generate-code=arch=compute_70,code=sm_70;--generate-code=arch=compute_75,code=sm_75;--generate-code=arch=compute_80,code=sm_80;--generate-code=arch=compute_86,code=sm_86;--generate-code=arch=compute_89,code=sm_89;--generate-code=arch=compute_90,code=sm_90;-Wno-deprecated-gpu-targets;--generate-code=arch=compute_53,code=sm_53;--generate-code=arch=compute_80,code=sm_80;-use_fast_math;-D_FORCE_INLINES;-mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops SHELL:-fopenmp -O3 -DNDEBUG
CUDA driver:        12.20
CUDA runtime:       12.50


Running on 1 node with total 12 cores, 20 processing units, 1 compatible GPU
Hardware detected:
  CPU info:
    Vendor: Intel
    Brand:  12th Gen Intel(R) Core(TM) i7-12700K
    Family: 6   Model: 151   Stepping: 2
    Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
  Hardware topology: Basic
    Packages, cores, and logical processors:
    [indices refer to OS logical processors]
      Package  0: [   0   1] [   2   3] [   4   5] [   6   7] [   8   9] [  10  11] [  12  13] [  14  15] [  16] [  17] [  18] [  19]
    CPU limit set by OS: -1   Recommended max number of threads: 20
  GPU info:
    Number of GPUs detected: 1
    #0: NVIDIA NVIDIA GeForce RTX 3070 Ti, compute cap.: 8.6, ECC:  no, stat: compatible


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
Lindahl
GROMACS: High performance molecular simulations through multi-level
parallelism from laptops to supercomputers
SoftwareX 1 (2015) pp. 19-25
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
GROMACS
In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
GROMACS 4.5: a high-throughput and highly parallel open source molecular
simulation toolkit
Bioinformatics 29 (2013) pp. 845-54
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
molecular simulation
J. Chem. Theory Comput. 4 (2008) pp. 435-447
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
Berendsen
GROMACS: Fast, Flexible and Free
J. Comp. Chem. 26 (2005) pp. 1701-1719
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
E. Lindahl and B. Hess and D. van der Spoel
GROMACS 3.0: A package for molecular simulation and trajectory analysis
J. Mol. Mod. 7 (2001) pp. 306-317
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
H. J. C. Berendsen, D. van der Spoel and R. van Drunen
GROMACS: A message-passing parallel molecular dynamics implementation
Comp. Phys. Comm. 91 (1995) pp. 43-56
-------- -------- --- Thank You --- -------- --------


++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++
https://doi.org/10.5281/zenodo.7586780
-------- -------- --- Thank You --- -------- --------

Input Parameters:
   integrator                     = md
   tinit                          = 0
   dt                             = 0.002
   nsteps                         = 50050000
   init-step                      = 0
   simulation-part                = 1
   mts                            = false
   comm-mode                      = Linear
   nstcomm                        = 100
   bd-fric                        = 0
   ld-seed                        = 603248705
   emtol                          = 10
   emstep                         = 0.01
   niter                          = 20
   fcstep                         = 0
   nstcgsteep                     = 1000
   nbfgscorr                      = 10
   rtpi                           = 0.05
   nstxout                        = 0
   nstvout                        = 0
   nstfout                        = 0
   nstlog                         = 5000
   nstcalcenergy                  = 100
   nstenergy                      = 5000
   nstxout-compressed             = 5000
   compressed-x-precision         = 1000
   cutoff-scheme                  = Verlet
   nstlist                        = 10
   pbc                            = xyz
   periodic-molecules             = false
   verlet-buffer-tolerance        = 0.005
   rlist                          = 1
   coulombtype                    = PME
   coulomb-modifier               = Potential-shift
   rcoulomb-switch                = 0
   rcoulomb                       = 1
   epsilon-r                      = 1
   epsilon-rf                     = inf
   vdw-type                       = Cut-off
   vdw-modifier                   = Potential-shift
   rvdw-switch                    = 0
   rvdw                           = 1
   DispCorr                       = EnerPres
   table-extension                = 1
   fourierspacing                 = 0.16
   fourier-nx                     = 100
   fourier-ny                     = 100
   fourier-nz                     = 100
   pme-order                      = 4
   ewald-rtol                     = 1e-05
   ewald-rtol-lj                  = 0.001
   lj-pme-comb-rule               = Geometric
   ewald-geometry                 = 3d
   epsilon-surface                = 0
   tcoupl                         = V-rescale
   nsttcouple                     = 10
   nh-chain-length                = 0
   print-nose-hoover-chain-variables = false
   pcoupl                         = Parrinello-Rahman
   pcoupltype                     = Isotropic
   nstpcouple                     = 10
   tau-p                          = 2
   compressibility (3x3):
      compressibility[    0]={ 4.50000e-05,  0.00000e+00,  0.00000e+00}
      compressibility[    1]={ 0.00000e+00,  4.50000e-05,  0.00000e+00}
      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  4.50000e-05}
   ref-p (3x3):
      ref-p[    0]={ 1.00000e+00,  0.00000e+00,  0.00000e+00}
      ref-p[    1]={ 0.00000e+00,  1.00000e+00,  0.00000e+00}
      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  1.00000e+00}
   refcoord-scaling               = No
   posres-com (3):
      posres-com[0]= 0.00000e+00
      posres-com[1]= 0.00000e+00
      posres-com[2]= 0.00000e+00
   posres-comB (3):
      posres-comB[0]= 0.00000e+00
      posres-comB[1]= 0.00000e+00
      posres-comB[2]= 0.00000e+00
   QMMM                           = false
qm-opts:
   ngQM                           = 0
   constraint-algorithm           = Lincs
   continuation                   = true
   Shake-SOR                      = false
   shake-tol                      = 0.0001
   lincs-order                    = 4
   lincs-iter                     = 1
   lincs-warnangle                = 30
   nwall                          = 0
   wall-type                      = 9-3
   wall-r-linpot                  = -1
   wall-atomtype[0]               = -1
   wall-atomtype[1]               = -1
   wall-density[0]                = 0
   wall-density[1]                = 0
   wall-ewald-zfac                = 3
   pull                           = false
   awh                            = false
   rotation                       = false
   interactiveMD                  = false
   disre                          = No
   disre-weighting                = Conservative
   disre-mixed                    = false
   dr-fc                          = 1000
   dr-tau                         = 0
   nstdisreout                    = 100
   orire-fc                       = 0
   orire-tau                      = 0
   nstorireout                    = 100
   free-energy                    = no
   cos-acceleration               = 0
   deform (3x3):
      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   simulated-tempering            = false
   swapcoords                     = no
   userint1                       = 0
   userint2                       = 0
   userint3                       = 0
   userint4                       = 0
   userreal1                      = 0
   userreal2                      = 0
   userreal3                      = 0
   userreal4                      = 0
   applied-forces:
     electric-field:
       x:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       y:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       z:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
grpopts:
   nrdf:     28597.8      520695
   ref-t:         311         311
   tau-t:         0.1         0.1
annealing:          No          No
annealing-npoints:           0           0
   acc:	           0           0           0
   nfreeze:           N           N           N
   energygrp-flags[  0]: 0


Reading checkpoint file md_0_10.cpt
  file generated by:     /usr/bin/gmx
  file generated at:     Fri Oct  7 08:20:07 2022

  GROMACS double prec.:  0
  simulation part #:     1
  step:                  50000000
  time:                  100000.000000

  Version mismatch,
    current program: 2022.5
    checkpoint file: 2019.6

The current GROMACS major version is not identical to the one that
generated the checkpoint file. In principle GROMACS does not support
continuation from checkpoints between different versions, so we advise
against this. If you still want to try your luck we recommend that you use
the -noappend flag to keep your output files from the two versions separate.
This might also work around errors where the output fields in the energy
file have changed between the different versions.

Changing nstlist from 10 to 100, rlist from 1 to 1.165

When checking whether update groups are usable:
  Domain decomposition is not active, so there is no need for update groups
1 GPU selected for this run.
Mapping of GPU IDs to the 2 GPU tasks in the 1 rank on this node:
  PP:0,PME:0
PP tasks will do (non-perturbed) short-ranged interactions on the GPU
PP task will update and constrain coordinates on the CPU
PME tasks will do all aspects on the GPU
Using 1 MPI thread
Using 20 OpenMP threads 

Pinning threads with an auto-selected logical cpu stride of 1
System total charge: 0.000
Will do PME sum in reciprocal space for electrostatic interactions.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
A smooth particle mesh Ewald method
J. Chem. Phys. 103 (1995) pp. 8577-8592
-------- -------- --- Thank You --- -------- --------

Using a Gaussian width (1/beta) of 0.320163 nm for Ewald
Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05
Initialized non-bonded Coulomb Ewald tables, spacing: 9.33e-04 size: 1073

Generated table with 1082 data points for 1-4 COUL.
Tabscale = 500 points/nm
Generated table with 1082 data points for 1-4 LJ6.
Tabscale = 500 points/nm
Generated table with 1082 data points for 1-4 LJ12.
Tabscale = 500 points/nm
Long Range LJ corr.: <C6> 3.0989e-04


Using GPU 8x8 nonbonded short-range kernels

Using a dual 8x8 pair-list setup updated with dynamic, rolling pruning:
  outer list: updated every 100 steps, buffer 0.165 nm, rlist 1.165 nm
  inner list: updated every  10 steps, buffer 0.001 nm, rlist 1.001 nm
At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
  outer list: updated every 100 steps, buffer 0.319 nm, rlist 1.319 nm
  inner list: updated every  10 steps, buffer 0.043 nm, rlist 1.043 nm

Using Lorentz-Berthelot Lennard-Jones combination rule

Initializing LINear Constraint Solver

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije
LINCS: A Linear Constraint Solver for molecular simulations
J. Comp. Chem. 18 (1997) pp. 1463-1472
-------- -------- --- Thank You --- -------- --------

The number of constraints is 5623

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Miyamoto and P. A. Kollman
SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
Water Models
J. Comp. Chem. 13 (1992) pp. 952-962
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
G. Bussi, D. Donadio and M. Parrinello
Canonical sampling through velocity rescaling
J. Chem. Phys. 126 (2007) pp. 014101
-------- -------- --- Thank You --- -------- --------

There are: 271753 Atoms
Center of mass motion removal mode is Linear
We have the following groups for center of mass motion removal:
  0:  rest

Started mdrun on rank 0 Wed Aug 28 18:52:35 2024

           Step           Time
       50000000   100000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77370e+03    2.63989e+04    1.72811e+04    1.52464e+03   -4.22734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.71507e+03    1.19485e+05    5.95939e+05   -3.43879e+04   -4.39972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45480e+04   -3.63466e+06    7.10342e+05   -2.92432e+06    5.46729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11071e+02   -2.05342e+02   -4.65559e+01    4.30471e-06

step 50001500: timed with pme grid 100 100 100, coulomb cutoff 1.000: 1259.2 M-cycles
step 50001700: timed with pme grid 84 84 84, coulomb cutoff 1.175: 1452.1 M-cycles
step 50001900: timed with pme grid 96 96 96, coulomb cutoff 1.028: 1278.2 M-cycles
step 50002100: timed with pme grid 100 100 100, coulomb cutoff 1.000: 1298.6 M-cycles
              optimal pme grid 100 100 100, coulomb cutoff 1.000
           Step           Time
       50005000   100010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60137e+03    2.62395e+04    1.72894e+04    1.49851e+03   -4.13504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.67999e+03    1.19793e+05    5.97291e+05   -3.43398e+04   -4.40137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43065e+04   -3.63514e+06    7.09604e+05   -2.92554e+06    5.46730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10748e+02   -2.04769e+02   -5.43618e+01    4.30533e-06

           Step           Time
       50010000   100020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49429e+03    2.64125e+04    1.73328e+04    1.65155e+03   -4.15025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.75305e+03    1.19688e+05    5.97925e+05   -3.43853e+04   -4.39865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43023e+04   -3.63162e+06    7.08349e+05   -2.92327e+06    5.46733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10198e+02   -2.05310e+02   -8.89014e+00    4.36739e-06

           Step           Time
       50015000   100030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36362e+03    2.64376e+04    1.72473e+04    1.48560e+03   -4.13599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.72782e+03    1.19423e+05    5.99921e+05   -3.44503e+04   -4.39973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44968e+04   -3.63122e+06    7.10358e+05   -2.92086e+06    5.46730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11078e+02   -2.06086e+02    1.06657e+02    4.41693e-06

           Step           Time
       50020000   100040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.92984e+03    2.61557e+04    1.75832e+04    1.54063e+03   -4.11407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.67265e+03    1.19679e+05    5.96274e+05   -3.44140e+04   -4.39764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44040e+04   -3.63193e+06    7.11532e+05   -2.92040e+06    5.46730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11592e+02   -2.05653e+02   -1.50560e+01    4.41162e-06

           Step           Time
       50025000   100050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68993e+03    2.67446e+04    1.70793e+04    1.46768e+03   -3.99389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.75939e+03    1.19270e+05    5.95231e+05   -3.43992e+04   -4.39647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44152e+04   -3.63220e+06    7.09686e+05   -2.92252e+06    5.46738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10783e+02   -2.05476e+02   -2.75764e+01    4.41050e-06

           Step           Time
       50030000   100060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72132e+03    2.63764e+04    1.71837e+04    1.60657e+03   -4.12377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.67811e+03    1.19508e+05    5.91807e+05   -3.43754e+04   -4.39537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43555e+04   -3.63463e+06    7.12503e+05   -2.92213e+06    5.46728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12017e+02   -2.05193e+02   -1.06431e+02    4.32962e-06

           Step           Time
       50035000   100070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75121e+03    2.59992e+04    1.71936e+04    1.54145e+03   -3.98768e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.67652e+03    1.19349e+05    5.95818e+05   -3.44293e+04   -4.39723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43415e+04   -3.63298e+06    7.09265e+05   -2.92371e+06    5.46730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10599e+02   -2.05835e+02   -4.24446e+01    4.40209e-06

           Step           Time
       50040000   100080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71114e+03    2.66069e+04    1.72154e+04    1.52557e+03   -4.13195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.68176e+03    1.19971e+05    6.00406e+05   -3.44818e+04   -4.40776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44475e+04   -3.63781e+06    7.10771e+05   -2.92704e+06    5.46737e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11259e+02   -2.06463e+02    4.54325e+01    4.46538e-06

           Step           Time
       50045000   100090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51174e+03    2.65837e+04    1.73295e+04    1.57558e+03   -4.05208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.73050e+03    1.19406e+05    5.96665e+05   -3.43636e+04   -4.39812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46663e+04   -3.63207e+06    7.10582e+05   -2.92149e+06    5.46734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11176e+02   -2.05053e+02    4.30598e-01    4.43421e-06

           Step           Time
       50050000   100100.00000

Writing checkpoint, step 50050000 at Wed Aug 28 18:55:18 2024


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55076e+03    2.62567e+04    1.73447e+04    1.56734e+03   -3.99511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.88392e+03    1.20455e+05    6.01392e+05   -3.44692e+04   -4.40677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45836e+04   -3.63520e+06    7.09381e+05   -2.92582e+06    5.46740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10650e+02   -2.06312e+02    8.55420e+01    4.27469e-06


Energy conservation over simulation part #2 of length 100 ps, time 100000 to 100100 ps
  Conserved energy drift: 3.85e-06 kJ/mol/ps per atom


	<======  ###############  ==>
	<====  A V E R A G E S  ====>
	<==  ###############  ======>

	Statistics over 50001 steps using 501 frames

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59025e+03    2.63140e+04    1.72467e+04    1.57236e+03   -4.06055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.73361e+03    1.19742e+05    5.97726e+05   -3.44106e+04   -4.40105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44069e+04   -3.63419e+06    7.10239e+05   -2.92395e+06    5.46733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11026e+02   -2.05613e+02   -1.68237e+00    0.00000e+00

          Box-X          Box-Y          Box-Z
    1.57875e+01    1.57875e+01    1.11634e+01

   Total Virial (kJ/mol)
    2.36958e+05    1.52475e+02    2.98370e+01
    1.54276e+02    2.36969e+05   -1.36257e+02
    3.02335e+01   -1.36179e+02    2.36740e+05

   Pressure (bar)
   -2.43424e+00   -1.87374e+00   -9.42596e-01
   -1.89525e+00   -2.84642e+00    1.89527e+00
   -9.47330e-01    1.89433e+00    2.33557e-01

      T-Protein  T-non-Protein
    3.11159e+02    3.11019e+02


	M E G A - F L O P S   A C C O U N T I N G

 NB=Group-cutoff nonbonded kernels    NxN=N-by-N cluster Verlet kernels
 RF=Reaction-Field  VdW=Van der Waals  QSTab=quadratic-spline table
 W3=SPC/TIP3p  W4=TIP4p (single or pairs)
 V&F=Potential and force  V=Potential only  F=Force only

 Computing:                               M-Number         M-Flops  % Flops
-----------------------------------------------------------------------------
 Pair Search distance check           12505.088736      112545.799     0.0
 NxN Ewald Elec. + LJ [F]          12940736.402880   854088602.590    98.1
 NxN Ewald Elec. + LJ [V&F]          130975.862656    14014417.304     1.6
 1,4 nonbonded interactions            1503.830076      135344.707     0.0
 Shift-X                                136.148253         816.890     0.0
 Bonds                                  296.805936       17511.550     0.0
 Propers                               1280.975619      293343.417     0.0
 Impropers                               92.601852       19261.185     0.0
 Virial                                1359.261798       24466.712     0.0
 Stop-CM                                136.148253        1361.483     0.0
 Calc-Ekin                             2718.073506       73387.985     0.0
 Lincs                                  281.155623       16869.337     0.0
 Lincs-Mat                             1405.228104        5620.912     0.0
 Constraint-V                         13579.571586      122216.144     0.0
 Constraint-Vir                        1330.080963       31921.943     0.0
 Settle                                4339.086780     1605462.109     0.2
 CMAP                                    36.100722       61371.227     0.0
 Urey-Bradley                          1040.620812      190433.609     0.0
-----------------------------------------------------------------------------
 Total                                               870814954.903   100.0
-----------------------------------------------------------------------------


     R E A L   C Y C L E   A N D   T I M E   A C C O U N T I N G

On 1 MPI rank, each using 20 OpenMP threads

 Computing:          Num   Num      Call    Wall time         Giga-Cycles
                     Ranks Threads  Count      (s)         total sum    %
-----------------------------------------------------------------------------
 Neighbor search        1   20        501       4.730        341.449   2.9
 Launch GPU ops.        1   20      50001       3.808        274.892   2.3
 Force                  1   20      50001      12.471        900.292   7.5
 Wait PME GPU gather    1   20      50001      24.471       1766.587  14.8
 Reduce GPU PME F       1   20      50001      13.381        966.024   8.1
 Wait GPU NB local                             23.735       1713.456  14.4
 NB X/F buffer ops.     1   20      99501      33.007       2382.841  20.0
 Write traj.            1   20         11       1.883        135.957   1.1
 Update                 1   20      50001       9.104        657.213   5.5
 Constraints            1   20      50001       7.849        566.623   4.7
 Rest                                          30.940       2233.587  18.7
-----------------------------------------------------------------------------
 Total                                        165.379      11938.922 100.0
-----------------------------------------------------------------------------

               Core t (s)   Wall t (s)        (%)
       Time:     3307.574      165.379     2000.0
                 (ns/day)    (hour/ns)
Performance:       52.245        0.459
Finished mdrun on rank 0 Wed Aug 28 18:55:20 2024

